In situ X-ray Diffraction (XRD)¶

XRD module for in situ data.

XRDInsituBlock ¶

Bases: GenericInSituBlock

This datablock processes in-situ XRD data from an input .zip file containing two or three specific directories:

XRD data directory: Contains multiple XRD patterns (.xy, or otherwise based on datalab XRDBlock) measured at different times,
Time series directory: Contains the log data (.csv) with temperature or other time of measurement metadata,
(Optional) Electrochemical data directory: Contains electrochemical data with voltage vs time data.

Attributes:

Name	Type	Description
`accepted_file_extensions`
`available_folders`	`List[str]`
`block_db_model`
`blocktype`
`defaults`
`description`
`echem_folder_name`
`folder_name`
`name`
`plot_functions`
`plotting_label_dict`
`time_series_folder_name`
`version`	`str`
`xrd_folder_name`

accepted_file_extensions ¶

accepted_file_extensions = ('.zip',)

available_folders ¶

available_folders: List[str] = []

block_db_model ¶

block_db_model = InsituBlockResponse

blocktype ¶

blocktype = 'insitu-xrd'

defaults ¶

defaults = {'start_exp': 1, 'exclude_exp': None, 'metadata': None, 'target_sample_number': 1000, 'target_data_number': 1000, 'data_granularity': None, 'sample_granularity': None}

description ¶

description = __doc__

echem_folder_name ¶

echem_folder_name = None

folder_name ¶

folder_name = None

name ¶

name = 'XRD insitu'

plot_functions ¶

plot_functions

plotting_label_dict ¶

plotting_label_dict

time_series_folder_name ¶

time_series_folder_name = None

version ¶

version: str = __version__

xrd_folder_name ¶

xrd_folder_name = None

generate_insitu_xrd_plot ¶

generate_insitu_xrd_plot(file_path: Path | None = None, link_plots: bool = False)

Generate combined XRD and electrochemical or Temperature plots using the operando-style layout.

This method coordinates the creation of various plot components and combines them into a unified visualization.

Parameters:

Name	Type	Description	Default
`file_path`	`Path \| None`	Path to the zip file containing XRD and electrochemical data, rather than looking up in the database for attached files.	`None`
`link_plots`	`bool`	Boolean to indicate if the plots should be linked using bokeh js scripts.	`False`

get_available_folders ¶

get_available_folders(file_path: Path) -> List[str]

Extract and return a list of available folders from the zip file.

This method opens the zip file identified by file_id, extracts the main folder and its subfolders, and returns a sorted list of subfolder names.

Parameters:

Name	Type	Description	Default
`file_path`	`Path`	Path to the zip file.	required

Returns:

Type	Description
`List[str]`	Sorted list of subfolder names, or empty list if file not found or on error.

process_and_store_data ¶

process_and_store_data(file_path: str | Path)

Process all in situ XRD, log and (optional) electrochemical data and store results. This method is a wrapper for processing both XRD and electrochemical data and the log data.

subsample_data ¶

subsample_data(data: Union[DataFrame, ndarray], sample_granularity: int, data_granularity: int, method: str = 'linear') -> Union[DataFrame, ndarray]

Subsample data to a specified granularity in both sample and feature dimensions.

Parameters:

Name	Type	Description	Default
`data`	`Union[DataFrame, ndarray]`	The data to be subsampled.	required
`sample_granularity`	`int`	Subsampling step along rows (samples).	required
`data_granularity`	`int`	Subsampling step along columns (features).	required
`method`	`str`	Subsampling method; currently supports only 'linear' and 'max_pooling'.	`'linear'`

Returns:

Type	Description
`Union[DataFrame, ndarray]`	Subsampled data of the same type as input.